REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1n4d_1_A DATA FIRST_RESID 1 DATA SEQUENCE APRVITLSPA NTELAFAAGI TPVGVSSYSD YPPQAQKIEQ VSTWQGXNLE DATA SEQUENCE RIVALKPDLV IAWRGGNAER QVDQLASLGI KVXWVDATSI EQIANALRQL DATA SEQUENCE APWSPQPDKA EQAAQSLLDQ YAQLKAQYAD KPKKRVFLQF GINPPFTSGK DATA SEQUENCE ESIQNQVLEV cGGENIFKDS RVPWPQVSRE QVLARSPQAI VITGGPDQIP DATA SEQUENCE KIKQYWGEQL KIPVIPLTSD WFERASPRII LAAQQLcNAL SQVD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.036 0.000 1.274 1 A CA 0.000 52.049 52.037 0.021 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 P HA 0.134 nan 4.420 nan 0.000 0.261 2 P C -0.602 176.730 177.300 0.055 0.000 1.158 2 P CA 0.645 63.821 63.100 0.127 0.000 0.758 2 P CB 0.150 32.031 31.700 0.301 0.000 0.763 3 R N 1.955 122.471 120.500 0.026 0.000 2.216 3 R HA 0.422 4.762 4.340 0.001 0.000 0.332 3 R C -0.614 175.642 176.300 -0.073 0.000 1.056 3 R CA -0.678 55.404 56.100 -0.029 0.000 0.901 3 R CB 0.701 30.987 30.300 -0.024 0.000 1.039 3 R HN 0.204 nan 8.270 nan 0.000 0.456 4 V N 5.108 124.950 119.914 -0.120 0.000 2.628 4 V HA 0.461 4.582 4.120 0.001 0.000 0.306 4 V C 0.061 176.052 176.094 -0.172 0.000 1.045 4 V CA -0.799 61.389 62.300 -0.186 0.000 0.905 4 V CB 2.187 33.866 31.823 -0.239 0.000 0.997 4 V HN 0.665 nan 8.190 nan 0.000 0.436 5 I N 3.403 123.867 120.570 -0.178 0.000 2.410 5 I HA 0.358 4.528 4.170 0.001 0.000 0.286 5 I C 0.086 176.110 176.117 -0.155 0.000 1.009 5 I CA -0.251 60.963 61.300 -0.144 0.000 1.111 5 I CB 2.247 40.176 38.000 -0.119 0.000 1.262 5 I HN 0.784 nan 8.210 nan 0.000 0.443 6 T N 5.170 119.647 114.554 -0.129 0.000 2.762 6 T HA 0.400 4.750 4.350 0.001 0.000 0.303 6 T C 0.692 175.339 174.700 -0.089 0.000 0.977 6 T CA -0.680 61.345 62.100 -0.125 0.000 0.961 6 T CB 0.471 69.271 68.868 -0.113 0.000 0.944 6 T HN 0.437 nan 8.240 nan 0.000 0.481 7 L N 2.698 123.871 121.223 -0.084 0.000 2.713 7 L HA 0.232 4.572 4.340 0.001 0.000 0.245 7 L C 1.138 178.025 176.870 0.028 0.000 1.169 7 L CA -0.220 54.612 54.840 -0.014 0.000 0.962 7 L CB -1.016 41.048 42.059 0.009 0.000 1.161 7 L HN 0.869 nan 8.230 nan 0.000 0.427 8 S N -1.701 113.940 115.700 -0.098 0.000 2.535 8 S HA 0.370 4.840 4.470 0.001 0.000 0.272 8 S C -2.299 172.193 174.600 -0.180 0.000 1.149 8 S CA -1.000 57.074 58.200 -0.211 0.000 0.888 8 S CB 2.139 64.858 63.200 -0.802 0.000 1.110 8 S HN -0.194 nan 8.310 nan 0.000 0.463 9 P HA -0.066 nan 4.420 nan 0.000 0.216 9 P C 1.480 178.731 177.300 -0.081 0.000 1.150 9 P CA 1.904 64.989 63.100 -0.025 0.000 0.837 9 P CB -0.191 31.536 31.700 0.046 0.000 0.786 10 A N 0.351 123.036 122.820 -0.226 0.000 1.902 10 A HA -0.190 4.130 4.320 0.001 0.000 0.217 10 A C 2.129 179.591 177.584 -0.203 0.000 1.181 10 A CA 1.854 53.746 52.037 -0.240 0.000 0.623 10 A CB -1.382 17.374 19.000 -0.407 0.000 0.818 10 A HN 0.136 nan 8.150 nan 0.000 0.443 11 N N -0.301 118.237 118.700 -0.271 0.000 2.331 11 N HA -0.065 4.675 4.740 0.001 0.000 0.180 11 N C 1.636 177.093 175.510 -0.089 0.000 1.019 11 N CA 1.663 54.599 53.050 -0.191 0.000 0.881 11 N CB -0.684 37.664 38.487 -0.232 0.000 0.972 11 N HN 0.494 nan 8.380 nan 0.000 0.435 12 T N 1.070 115.599 114.554 -0.042 0.000 2.708 12 T HA -0.091 4.260 4.350 0.001 0.000 0.266 12 T C 1.604 176.424 174.700 0.200 0.000 1.037 12 T CA 1.116 63.261 62.100 0.075 0.000 1.146 12 T CB -0.175 68.761 68.868 0.114 0.000 0.865 12 T HN 0.359 nan 8.240 nan 0.000 0.435 13 E N 0.533 120.828 120.200 0.158 0.000 2.051 13 E HA -0.110 4.240 4.350 0.001 0.000 0.192 13 E C 2.184 178.882 176.600 0.163 0.000 0.991 13 E CA 0.750 57.279 56.400 0.216 0.000 0.799 13 E CB -0.283 29.505 29.700 0.147 0.000 0.748 13 E HN 0.167 nan 8.360 nan 0.000 0.449 14 L N 1.131 122.389 121.223 0.057 0.000 1.990 14 L HA -0.242 4.099 4.340 0.001 0.000 0.213 14 L C 2.270 179.156 176.870 0.025 0.000 1.072 14 L CA 2.142 56.993 54.840 0.018 0.000 0.755 14 L CB -0.936 41.099 42.059 -0.040 0.000 0.889 14 L HN 0.068 nan 8.230 nan 0.000 0.432 15 A N -1.118 121.699 122.820 -0.006 0.000 1.841 15 A HA -0.267 4.053 4.320 0.001 0.000 0.216 15 A C 2.221 179.777 177.584 -0.046 0.000 1.199 15 A CA 2.116 54.105 52.037 -0.079 0.000 0.621 15 A CB -1.286 17.601 19.000 -0.187 0.000 0.835 15 A HN 0.398 nan 8.150 nan 0.000 0.445 16 F N 0.208 120.150 119.950 -0.013 0.000 2.091 16 F HA -0.236 4.291 4.527 0.000 0.000 0.299 16 F C 2.857 178.662 175.800 0.009 0.000 1.103 16 F CA 1.421 59.417 58.000 -0.006 0.000 1.228 16 F CB -0.435 38.557 39.000 -0.014 0.000 0.984 16 F HN 0.277 nan 8.300 nan 0.000 0.477 17 A N -0.241 122.712 122.820 0.222 0.000 1.978 17 A HA -0.116 4.204 4.320 0.001 0.000 0.220 17 A C 2.188 179.825 177.584 0.087 0.000 1.170 17 A CA 1.698 53.818 52.037 0.137 0.000 0.636 17 A CB -1.170 17.895 19.000 0.109 0.000 0.810 17 A HN 0.326 nan 8.150 nan 0.000 0.448 18 A N -2.156 120.704 122.820 0.065 0.000 2.238 18 A HA 0.420 4.740 4.320 0.001 0.000 0.208 18 A C 1.780 179.389 177.584 0.042 0.000 1.177 18 A CA 1.164 53.228 52.037 0.046 0.000 0.804 18 A CB -0.829 18.190 19.000 0.033 0.000 0.823 18 A HN 1.877 nan 8.150 nan 0.000 0.482 19 G N -1.015 107.815 108.800 0.050 0.000 2.175 19 G HA2 -0.208 3.752 3.960 0.001 0.000 0.244 19 G HA3 -0.208 3.752 3.960 0.001 0.000 0.244 19 G C 0.163 175.054 174.900 -0.014 0.000 0.982 19 G CA 0.161 45.286 45.100 0.040 0.000 0.641 19 G HN 0.432 nan 8.290 nan 0.000 0.527 20 I N 2.204 122.728 120.570 -0.076 0.000 2.519 20 I HA 0.375 4.546 4.170 0.001 0.000 0.287 20 I C 0.871 176.743 176.117 -0.408 0.000 1.047 20 I CA 0.504 61.701 61.300 -0.172 0.000 1.381 20 I CB 1.270 39.171 38.000 -0.165 0.000 1.417 20 I HN 0.224 nan 8.210 nan 0.000 0.540 21 T N 3.375 117.718 114.554 -0.353 0.000 2.947 21 T HA 0.398 4.749 4.350 0.001 0.000 0.337 21 T C -2.369 172.109 174.700 -0.370 0.000 1.139 21 T CA -2.087 59.724 62.100 -0.481 0.000 0.992 21 T CB 0.458 69.209 68.868 -0.194 0.000 1.043 21 T HN 0.218 nan 8.240 nan 0.000 0.498 22 P HA 0.063 nan 4.420 nan 0.000 0.262 22 P C 1.354 178.563 177.300 -0.152 0.000 1.199 22 P CA -0.374 62.561 63.100 -0.275 0.000 0.763 22 P CB 0.604 32.140 31.700 -0.272 0.000 0.790 23 V N 1.676 121.523 119.914 -0.112 0.000 3.217 23 V HA 0.273 4.393 4.120 0.001 0.000 0.264 23 V C 0.848 176.909 176.094 -0.055 0.000 1.135 23 V CA 0.982 63.241 62.300 -0.069 0.000 1.142 23 V CB -0.890 30.898 31.823 -0.058 0.000 0.754 23 V HN 0.562 nan 8.190 nan 0.000 0.484 24 G N -0.863 107.898 108.800 -0.065 0.000 2.766 24 G HA2 0.605 4.565 3.960 0.001 0.000 0.297 24 G HA3 0.605 4.565 3.960 0.001 0.000 0.297 24 G C -1.535 173.334 174.900 -0.052 0.000 1.431 24 G CA -0.235 44.835 45.100 -0.051 0.000 1.042 24 G HN 0.177 nan 8.290 nan 0.000 0.542 25 V N 0.520 120.418 119.914 -0.027 0.000 3.141 25 V HA 0.812 4.932 4.120 0.001 0.000 0.312 25 V C 0.704 176.794 176.094 -0.007 0.000 1.157 25 V CA -0.453 61.840 62.300 -0.011 0.000 1.041 25 V CB 1.858 33.702 31.823 0.035 0.000 1.071 25 V HN 1.161 nan 8.190 nan 0.000 0.441 26 S N 0.733 116.437 115.700 0.006 0.000 2.671 26 S HA 0.509 4.979 4.470 0.001 0.000 0.272 26 S C 0.265 174.888 174.600 0.038 0.000 1.174 26 S CA 0.126 58.340 58.200 0.023 0.000 1.004 26 S CB 1.299 64.528 63.200 0.049 0.000 1.077 26 S HN 1.400 nan 8.310 nan 0.000 0.553 27 S N -0.544 115.193 115.700 0.062 0.000 2.592 27 S HA 0.348 4.818 4.470 0.001 0.000 0.271 27 S C -0.356 174.341 174.600 0.163 0.000 1.326 27 S CA -0.335 57.889 58.200 0.039 0.000 1.024 27 S CB -0.799 62.441 63.200 0.066 0.000 0.921 27 S HN 1.086 nan 8.310 nan 0.000 0.527 28 Y N -0.401 119.940 120.300 0.069 0.000 4.490 28 Y HA -0.216 4.335 4.550 0.001 0.000 0.233 28 Y C 0.513 176.444 175.900 0.052 0.000 1.101 28 Y CA 0.676 58.814 58.100 0.064 0.000 2.010 28 Y CB -2.268 36.237 38.460 0.076 0.000 1.622 28 Y HN 0.696 nan 8.280 nan 0.000 0.675 29 S N 1.207 116.987 115.700 0.133 0.000 3.729 29 S HA 0.169 4.639 4.470 0.001 0.000 0.235 29 S C 0.670 175.325 174.600 0.091 0.000 1.367 29 S CA -0.029 58.238 58.200 0.111 0.000 0.907 29 S CB 0.010 63.264 63.200 0.089 0.000 1.471 29 S HN 0.452 nan 8.310 nan 0.000 0.476 30 D N 0.189 120.660 120.400 0.117 0.000 2.354 30 D HA 0.013 4.653 4.640 0.001 0.000 0.209 30 D C 0.087 176.440 176.300 0.088 0.000 1.015 30 D CA 0.168 54.223 54.000 0.092 0.000 0.867 30 D CB 0.063 40.935 40.800 0.120 0.000 0.933 30 D HN 0.555 nan 8.370 nan 0.000 0.520 31 Y N 0.304 120.593 120.300 -0.017 0.000 2.409 31 Y HA 0.446 4.997 4.550 0.001 0.000 0.343 31 Y C -2.706 173.109 175.900 -0.140 0.000 0.973 31 Y CA -2.848 55.214 58.100 -0.064 0.000 1.064 31 Y CB 1.940 40.402 38.460 0.003 0.000 1.207 31 Y HN -0.251 nan 8.280 nan 0.000 0.452 32 P HA 0.108 nan 4.420 nan 0.000 0.272 32 P C -2.107 174.793 177.300 -0.666 0.000 1.240 32 P CA -1.070 61.285 63.100 -1.242 0.000 0.791 32 P CB 0.424 31.448 31.700 -1.127 0.000 0.978 33 P HA -0.237 nan 4.420 nan 0.000 0.218 33 P C 1.094 178.258 177.300 -0.227 0.000 1.146 33 P CA 1.668 64.619 63.100 -0.248 0.000 0.820 33 P CB 0.007 31.599 31.700 -0.181 0.000 0.778 34 Q N -0.273 119.331 119.800 -0.326 0.000 2.364 34 Q HA -0.015 4.326 4.340 0.001 0.000 0.209 34 Q C 2.248 178.176 176.000 -0.121 0.000 0.977 34 Q CA 1.527 57.199 55.803 -0.219 0.000 0.885 34 Q CB -1.098 27.496 28.738 -0.240 0.000 0.941 34 Q HN 0.272 nan 8.270 nan 0.000 0.464 35 A N -0.040 122.662 122.820 -0.197 0.000 2.168 35 A HA -0.129 4.191 4.320 0.001 0.000 0.215 35 A C 1.527 179.122 177.584 0.018 0.000 1.152 35 A CA 0.624 52.671 52.037 0.017 0.000 0.716 35 A CB -0.073 18.946 19.000 0.031 0.000 0.794 35 A HN 0.344 nan 8.150 nan 0.000 0.465 36 Q N -0.574 119.211 119.800 -0.025 0.000 2.403 36 Q HA 0.072 4.413 4.340 0.001 0.000 0.203 36 Q C 0.428 176.422 176.000 -0.010 0.000 0.932 36 Q CA 0.557 56.350 55.803 -0.017 0.000 0.945 36 Q CB 0.144 28.866 28.738 -0.026 0.000 1.045 36 Q HN 0.548 nan 8.270 nan 0.000 0.511 37 K N 0.188 120.589 120.400 0.001 0.000 2.618 37 K HA 0.297 4.617 4.320 0.001 0.000 0.207 37 K C -0.688 175.927 176.600 0.026 0.000 1.058 37 K CA -0.049 56.242 56.287 0.008 0.000 1.086 37 K CB 0.936 33.437 32.500 0.002 0.000 0.827 37 K HN 0.009 nan 8.250 nan 0.000 0.481 38 I N 1.427 122.019 120.570 0.035 0.000 2.646 38 I HA 0.070 4.240 4.170 0.001 0.000 0.299 38 I C -0.064 176.061 176.117 0.013 0.000 1.036 38 I CA -1.112 60.209 61.300 0.036 0.000 1.074 38 I CB 2.004 40.047 38.000 0.072 0.000 1.258 38 I HN 0.115 nan 8.210 nan 0.000 0.430 39 E N 5.458 125.657 120.200 -0.001 0.000 2.376 39 E HA 0.144 4.495 4.350 0.001 0.000 0.266 39 E C -1.046 175.543 176.600 -0.019 0.000 1.009 39 E CA -0.520 55.872 56.400 -0.013 0.000 0.902 39 E CB 0.576 30.265 29.700 -0.018 0.000 0.972 39 E HN 0.428 nan 8.360 nan 0.000 0.439 40 Q N 2.220 122.005 119.800 -0.025 0.000 2.288 40 Q HA 0.163 4.503 4.340 0.001 0.000 0.254 40 Q C 0.558 176.534 176.000 -0.040 0.000 0.932 40 Q CA -0.181 55.604 55.803 -0.030 0.000 0.902 40 Q CB 1.789 30.504 28.738 -0.039 0.000 1.203 40 Q HN 0.733 nan 8.270 nan 0.000 0.415 41 V N -1.737 118.152 119.914 -0.041 0.000 3.502 41 V HA 0.250 4.370 4.120 0.001 0.000 0.288 41 V C 0.040 176.099 176.094 -0.059 0.000 1.461 41 V CA 0.226 62.495 62.300 -0.051 0.000 1.029 41 V CB 0.725 32.519 31.823 -0.049 0.000 0.843 41 V HN 0.635 nan 8.190 nan 0.000 0.438 42 S N 0.353 116.023 115.700 -0.050 0.000 2.541 42 S HA 0.821 5.291 4.470 0.001 0.000 0.271 42 S C -0.251 174.320 174.600 -0.049 0.000 1.133 42 S CA 0.295 58.461 58.200 -0.057 0.000 0.876 42 S CB 2.245 65.435 63.200 -0.016 0.000 1.105 42 S HN 0.900 nan 8.310 nan 0.000 0.470 43 T N -1.863 112.620 114.554 -0.118 0.000 2.538 43 T HA 0.673 5.024 4.350 0.001 0.000 0.237 43 T C -0.672 174.019 174.700 -0.015 0.000 0.818 43 T CA -0.807 61.232 62.100 -0.102 0.000 1.193 43 T CB -0.462 68.129 68.868 -0.463 0.000 1.497 43 T HN 1.161 nan 8.240 nan 0.000 0.503 44 W N 1.951 123.308 121.300 0.095 0.000 2.605 44 W HA 0.567 5.227 4.660 0.000 0.000 0.327 44 W C 0.402 176.948 176.519 0.046 0.000 1.332 44 W CA -0.639 56.750 57.345 0.074 0.000 1.403 44 W CB -0.511 28.991 29.460 0.071 0.000 1.452 44 W HN 0.813 nan 8.180 nan 0.000 0.503 45 Q N 2.244 122.080 119.800 0.061 0.000 2.451 45 Q HA -0.162 4.178 4.340 0.001 0.000 0.305 45 Q C 0.109 176.034 176.000 -0.125 0.000 1.345 45 Q CA 1.301 57.101 55.803 -0.006 0.000 0.854 45 Q CB -1.229 27.544 28.738 0.058 0.000 1.162 45 Q HN 0.882 nan 8.270 nan 0.000 0.440 49 L N 2.221 123.421 121.223 -0.039 0.000 2.187 49 L HA -0.125 4.215 4.340 0.001 0.000 0.213 49 L C 2.334 179.186 176.870 -0.029 0.000 1.100 49 L CA 1.211 56.032 54.840 -0.032 0.000 0.765 49 L CB -0.221 41.824 42.059 -0.024 0.000 0.904 49 L HN 0.570 nan 8.230 nan 0.000 0.437 50 E N 0.013 120.196 120.200 -0.028 0.000 2.046 50 E HA -0.187 4.164 4.350 0.001 0.000 0.190 50 E C 2.299 178.884 176.600 -0.026 0.000 0.982 50 E CA 0.816 57.202 56.400 -0.024 0.000 0.800 50 E CB -0.311 29.376 29.700 -0.022 0.000 0.756 50 E HN 0.311 nan 8.360 nan 0.000 0.449 51 R N 1.369 121.850 120.500 -0.031 0.000 2.092 51 R HA 0.015 4.355 4.340 0.001 0.000 0.231 51 R C 2.325 178.605 176.300 -0.034 0.000 1.119 51 R CA 0.800 56.881 56.100 -0.031 0.000 0.970 51 R CB -0.655 29.624 30.300 -0.035 0.000 0.864 51 R HN 0.153 nan 8.270 nan 0.000 0.440 52 I N -0.281 120.265 120.570 -0.039 0.000 2.127 52 I HA -0.300 3.870 4.170 0.001 0.000 0.241 52 I C 2.008 178.103 176.117 -0.037 0.000 1.075 52 I CA 1.428 62.702 61.300 -0.044 0.000 1.334 52 I CB -0.342 37.628 38.000 -0.051 0.000 1.040 52 I HN -0.010 nan 8.210 nan 0.000 0.405 53 V N 1.039 120.935 119.914 -0.030 0.000 2.343 53 V HA -0.284 3.836 4.120 0.001 0.000 0.247 53 V C 2.709 178.791 176.094 -0.020 0.000 1.051 53 V CA 1.940 64.227 62.300 -0.023 0.000 1.036 53 V CB -1.092 30.721 31.823 -0.017 0.000 0.654 53 V HN 0.507 nan 8.190 nan 0.000 0.451 54 A N -0.204 122.604 122.820 -0.021 0.000 1.933 54 A HA -0.139 4.182 4.320 0.001 0.000 0.218 54 A C 2.166 179.738 177.584 -0.019 0.000 1.175 54 A CA 1.581 53.608 52.037 -0.018 0.000 0.628 54 A CB -0.575 18.414 19.000 -0.018 0.000 0.814 54 A HN 0.522 nan 8.150 nan 0.000 0.444 55 L N -1.330 119.878 121.223 -0.025 0.000 2.353 55 L HA -0.106 4.234 4.340 0.001 0.000 0.220 55 L C 0.331 177.186 176.870 -0.025 0.000 1.133 55 L CA 0.804 55.628 54.840 -0.028 0.000 0.798 55 L CB -0.474 41.563 42.059 -0.037 0.000 0.922 55 L HN 0.374 nan 8.230 nan 0.000 0.445 56 K N -0.340 120.048 120.400 -0.021 0.000 3.689 56 K HA -0.162 4.159 4.320 0.001 0.000 0.276 56 K C -2.233 174.357 176.600 -0.016 0.000 0.932 56 K CA -0.187 56.091 56.287 -0.015 0.000 0.758 56 K CB -1.261 31.234 32.500 -0.008 0.000 1.500 56 K HN 0.275 nan 8.250 nan 0.000 0.448 57 P HA 0.071 nan 4.420 nan 0.000 0.278 57 P C -0.335 176.953 177.300 -0.020 0.000 1.238 57 P CA -0.119 62.956 63.100 -0.042 0.000 0.794 57 P CB 0.917 32.573 31.700 -0.073 0.000 0.955 58 D N 1.034 121.433 120.400 -0.002 0.000 2.346 58 D HA 0.132 4.772 4.640 0.001 0.000 0.206 58 D C 0.346 176.656 176.300 0.017 0.000 1.001 58 D CA 0.842 54.891 54.000 0.083 0.000 0.871 58 D CB 0.325 41.242 40.800 0.194 0.000 0.943 58 D HN 0.203 nan 8.370 nan 0.000 0.518 59 L N 0.194 121.300 121.223 -0.195 0.000 2.549 59 L HA 0.321 4.661 4.340 0.001 0.000 0.259 59 L C -1.837 174.828 176.870 -0.343 0.000 0.934 59 L CA -0.637 53.942 54.840 -0.434 0.000 0.865 59 L CB 2.497 43.906 42.059 -1.084 0.000 1.352 59 L HN -0.359 nan 8.230 nan 0.000 0.410 60 V N 6.320 126.047 119.914 -0.311 0.000 2.304 60 V HA 0.413 4.533 4.120 0.001 0.000 0.278 60 V C 0.196 176.091 176.094 -0.331 0.000 1.018 60 V CA -0.336 61.798 62.300 -0.278 0.000 0.814 60 V CB 1.320 33.005 31.823 -0.230 0.000 1.021 60 V HN 0.590 nan 8.190 nan 0.000 0.440 61 I N 5.252 125.639 120.570 -0.306 0.000 2.372 61 I HA 0.345 4.515 4.170 0.001 0.000 0.298 61 I C 0.941 176.902 176.117 -0.261 0.000 1.137 61 I CA 0.489 61.619 61.300 -0.284 0.000 1.314 61 I CB 0.359 38.217 38.000 -0.236 0.000 1.444 61 I HN 0.668 nan 8.210 nan 0.000 0.541 62 A N 8.331 130.921 122.820 -0.383 0.000 2.326 62 A HA 0.863 5.183 4.320 0.001 0.000 0.303 62 A C -1.070 176.490 177.584 -0.039 0.000 1.164 62 A CA -0.352 51.456 52.037 -0.382 0.000 0.929 62 A CB 1.236 19.639 19.000 -0.996 0.000 1.363 62 A HN 0.798 nan 8.150 nan 0.000 0.498 63 W N -0.629 120.563 121.300 -0.180 0.000 3.953 63 W HA 0.409 5.069 4.660 0.000 0.000 0.286 63 W C -0.374 176.344 176.519 0.332 0.000 1.256 63 W CA -0.937 56.506 57.345 0.163 0.000 1.244 63 W CB 0.501 29.996 29.460 0.059 0.000 1.262 63 W HN 0.807 nan 8.180 nan 0.000 0.522 64 R N 1.555 122.241 120.500 0.310 0.000 2.152 64 R HA -0.058 4.282 4.340 0.001 0.000 0.232 64 R C 2.205 178.233 176.300 -0.454 0.000 1.117 64 R CA 1.856 57.949 56.100 -0.013 0.000 0.981 64 R CB -0.363 29.910 30.300 -0.046 0.000 0.870 64 R HN 0.702 nan 8.270 nan 0.000 0.451 65 G N -0.027 108.219 108.800 -0.923 0.000 2.625 65 G HA2 -0.129 3.831 3.960 0.001 0.000 0.214 65 G HA3 -0.129 3.831 3.960 0.001 0.000 0.214 65 G C 1.203 175.117 174.900 -1.643 0.000 1.132 65 G CA 0.522 44.798 45.100 -1.373 0.000 0.782 65 G HN 0.431 nan 8.290 nan 0.000 0.538 66 G N 0.146 107.954 108.800 -1.653 0.000 2.744 66 G HA2 0.016 3.977 3.960 0.001 0.000 0.211 66 G HA3 0.016 3.977 3.960 0.001 0.000 0.211 66 G C 0.982 175.703 174.900 -0.298 0.000 1.143 66 G CA 0.445 45.108 45.100 -0.729 0.000 0.788 66 G HN 0.330 nan 8.290 nan 0.000 0.534 67 N N -1.304 117.213 118.700 -0.305 0.000 2.828 67 N HA -0.189 4.551 4.740 0.001 0.000 0.248 67 N C 0.732 176.198 175.510 -0.074 0.000 1.044 67 N CA 1.078 54.034 53.050 -0.157 0.000 0.851 67 N CB -1.382 37.036 38.487 -0.116 0.000 1.136 67 N HN 0.603 nan 8.380 nan 0.000 0.572 68 A N -0.468 122.324 122.820 -0.047 0.000 2.956 68 A HA 0.287 4.607 4.320 0.001 0.000 0.294 68 A C 1.309 178.941 177.584 0.079 0.000 0.993 68 A CA -0.417 51.625 52.037 0.007 0.000 1.032 68 A CB 0.431 19.433 19.000 0.003 0.000 1.129 68 A HN 0.229 nan 8.150 nan 0.000 0.505 69 E N 0.742 121.003 120.200 0.101 0.000 2.023 69 E HA -0.270 4.080 4.350 0.001 0.000 0.196 69 E C 1.934 178.639 176.600 0.174 0.000 1.003 69 E CA 1.798 58.327 56.400 0.216 0.000 0.809 69 E CB -0.042 29.672 29.700 0.022 0.000 0.755 69 E HN 0.702 nan 8.360 nan 0.000 0.449 70 R N 1.096 121.637 120.500 0.068 0.000 2.139 70 R HA -0.179 4.162 4.340 0.001 0.000 0.243 70 R C 2.039 178.374 176.300 0.058 0.000 1.145 70 R CA 1.391 57.520 56.100 0.048 0.000 0.976 70 R CB -0.811 29.499 30.300 0.016 0.000 0.866 70 R HN 0.241 nan 8.270 nan 0.000 0.449 71 Q N 0.464 120.296 119.800 0.055 0.000 2.172 71 Q HA -0.000 4.340 4.340 0.001 0.000 0.200 71 Q C 1.785 177.813 176.000 0.046 0.000 0.964 71 Q CA 1.109 56.934 55.803 0.035 0.000 0.855 71 Q CB 0.256 29.002 28.738 0.015 0.000 0.918 71 Q HN 0.294 nan 8.270 nan 0.000 0.444 72 V N 1.150 121.117 119.914 0.089 0.000 2.453 72 V HA -0.208 3.912 4.120 0.001 0.000 0.247 72 V C 1.549 177.719 176.094 0.127 0.000 1.048 72 V CA 1.678 64.023 62.300 0.074 0.000 1.049 72 V CB -0.393 31.463 31.823 0.054 0.000 0.672 72 V HN 0.361 nan 8.190 nan 0.000 0.457 73 D N 0.049 120.558 120.400 0.181 0.000 2.133 73 D HA -0.234 4.406 4.640 0.001 0.000 0.195 73 D C 2.295 178.645 176.300 0.083 0.000 0.997 73 D CA 1.439 55.528 54.000 0.148 0.000 0.840 73 D CB -0.241 40.621 40.800 0.103 0.000 0.947 73 D HN 0.545 nan 8.370 nan 0.000 0.452 74 Q N -0.234 119.600 119.800 0.056 0.000 2.152 74 Q HA -0.171 4.170 4.340 0.001 0.000 0.206 74 Q C 2.248 178.264 176.000 0.027 0.000 0.985 74 Q CA 0.669 56.491 55.803 0.032 0.000 0.863 74 Q CB -0.174 28.575 28.738 0.019 0.000 0.904 74 Q HN 0.209 nan 8.270 nan 0.000 0.422 75 L N 0.621 121.858 121.223 0.025 0.000 2.046 75 L HA -0.128 4.212 4.340 0.001 0.000 0.208 75 L C 2.187 179.069 176.870 0.019 0.000 1.077 75 L CA 1.963 56.807 54.840 0.008 0.000 0.747 75 L CB -0.723 41.325 42.059 -0.018 0.000 0.896 75 L HN 0.144 nan 8.230 nan 0.000 0.432 76 A N -1.815 121.033 122.820 0.046 0.000 1.972 76 A HA -0.163 4.157 4.320 0.001 0.000 0.219 76 A C 2.369 179.980 177.584 0.046 0.000 1.169 76 A CA 1.725 53.797 52.037 0.059 0.000 0.635 76 A CB -0.765 18.297 19.000 0.104 0.000 0.810 76 A HN 0.509 nan 8.150 nan 0.000 0.446 77 S N -0.203 115.521 115.700 0.039 0.000 2.370 77 S HA -0.117 4.353 4.470 0.001 0.000 0.226 77 S C 1.209 175.823 174.600 0.022 0.000 1.033 77 S CA 1.261 59.478 58.200 0.029 0.000 1.011 77 S CB -0.302 62.912 63.200 0.024 0.000 0.852 77 S HN 0.373 nan 8.310 nan 0.000 0.457 78 L N 1.324 122.558 121.223 0.018 0.000 2.693 78 L HA 0.244 4.585 4.340 0.001 0.000 0.242 78 L C 1.574 178.454 176.870 0.016 0.000 1.157 78 L CA 0.455 55.303 54.840 0.013 0.000 0.929 78 L CB -1.516 40.547 42.059 0.007 0.000 1.103 78 L HN 0.430 nan 8.230 nan 0.000 0.430 79 G N -0.025 108.789 108.800 0.023 0.000 2.198 79 G HA2 -0.304 3.656 3.960 0.001 0.000 0.260 79 G HA3 -0.304 3.656 3.960 0.001 0.000 0.260 79 G C 0.378 175.297 174.900 0.031 0.000 1.025 79 G CA 0.092 45.209 45.100 0.029 0.000 0.769 79 G HN 0.354 nan 8.290 nan 0.000 0.507 80 I N 0.668 121.252 120.570 0.023 0.000 2.307 80 I HA 0.225 4.396 4.170 0.001 0.000 0.289 80 I C 0.692 176.815 176.117 0.010 0.000 1.021 80 I CA -0.750 60.557 61.300 0.012 0.000 1.224 80 I CB 0.992 38.986 38.000 -0.011 0.000 1.376 80 I HN 0.012 nan 8.210 nan 0.000 0.470 81 K N 4.769 125.185 120.400 0.027 0.000 2.484 81 K HA 0.262 4.583 4.320 0.001 0.000 0.280 81 K C -0.460 176.101 176.600 -0.064 0.000 1.013 81 K CA 0.011 56.317 56.287 0.031 0.000 1.029 81 K CB 0.744 33.316 32.500 0.120 0.000 0.902 81 K HN 0.321 nan 8.250 nan 0.000 0.481 85 V N 3.657 123.718 119.914 0.245 0.000 2.275 85 V HA 0.272 4.393 4.120 0.001 0.000 0.272 85 V C -0.501 175.743 176.094 0.250 0.000 1.028 85 V CA -0.447 61.958 62.300 0.174 0.000 0.810 85 V CB 0.884 32.735 31.823 0.047 0.000 1.043 85 V HN 0.428 nan 8.190 nan 0.000 0.453 86 D N 4.293 124.834 120.400 0.234 0.000 3.018 86 D HA 0.325 4.966 4.640 0.001 0.000 0.331 86 D C 0.668 177.058 176.300 0.150 0.000 1.334 86 D CA -0.011 54.133 54.000 0.240 0.000 0.900 86 D CB 1.560 42.484 40.800 0.207 0.000 1.059 86 D HN 0.575 nan 8.370 nan 0.000 0.498 87 A N 0.867 123.755 122.820 0.113 0.000 2.484 87 A HA 0.263 4.583 4.320 0.001 0.000 0.268 87 A C 1.423 179.040 177.584 0.054 0.000 1.114 87 A CA -0.012 52.059 52.037 0.057 0.000 0.780 87 A CB 0.062 19.072 19.000 0.018 0.000 1.061 87 A HN 0.264 nan 8.150 nan 0.000 0.505 88 T N -0.668 113.909 114.554 0.038 0.000 3.105 88 T HA 0.393 4.743 4.350 0.001 0.000 0.253 88 T C 0.433 175.128 174.700 -0.007 0.000 1.047 88 T CA 0.446 62.564 62.100 0.030 0.000 0.944 88 T CB -0.631 68.254 68.868 0.028 0.000 1.016 88 T HN 1.403 nan 8.240 nan 0.000 0.544 89 S N -0.414 115.266 115.700 -0.034 0.000 2.596 89 S HA 0.565 5.035 4.470 0.001 0.000 0.270 89 S C 0.572 175.087 174.600 -0.142 0.000 1.155 89 S CA -0.990 57.158 58.200 -0.086 0.000 0.827 89 S CB 0.786 63.941 63.200 -0.074 0.000 1.130 89 S HN -0.106 nan 8.310 nan 0.000 0.467 90 I N 1.519 121.926 120.570 -0.273 0.000 2.118 90 I HA -0.177 3.994 4.170 0.001 0.000 0.241 90 I C 2.401 178.385 176.117 -0.221 0.000 1.070 90 I CA 1.962 63.057 61.300 -0.343 0.000 1.327 90 I CB -1.670 35.851 38.000 -0.798 0.000 1.034 90 I HN 0.800 nan 8.210 nan 0.000 0.405 91 E N 0.588 120.666 120.200 -0.203 0.000 2.118 91 E HA -0.229 4.121 4.350 0.001 0.000 0.195 91 E C 2.207 178.777 176.600 -0.049 0.000 0.992 91 E CA 1.066 57.412 56.400 -0.090 0.000 0.804 91 E CB -0.283 29.389 29.700 -0.048 0.000 0.741 91 E HN 0.539 nan 8.360 nan 0.000 0.458 92 Q N -0.138 119.633 119.800 -0.049 0.000 2.084 92 Q HA -0.132 4.208 4.340 0.001 0.000 0.202 92 Q C 2.257 178.247 176.000 -0.017 0.000 0.978 92 Q CA 1.088 56.880 55.803 -0.017 0.000 0.844 92 Q CB -0.149 28.585 28.738 -0.005 0.000 0.898 92 Q HN 0.335 nan 8.270 nan 0.000 0.426 93 I N 0.650 121.196 120.570 -0.040 0.000 2.252 93 I HA -0.260 3.910 4.170 0.001 0.000 0.245 93 I C 2.380 178.481 176.117 -0.026 0.000 1.102 93 I CA 1.092 62.370 61.300 -0.038 0.000 1.385 93 I CB -0.328 37.635 38.000 -0.061 0.000 1.064 93 I HN 0.125 nan 8.210 nan 0.000 0.414 94 A N 0.595 123.396 122.820 -0.033 0.000 1.972 94 A HA -0.281 4.039 4.320 0.001 0.000 0.219 94 A C 2.051 179.638 177.584 0.004 0.000 1.169 94 A CA 2.423 54.452 52.037 -0.013 0.000 0.635 94 A CB -0.959 18.031 19.000 -0.015 0.000 0.810 94 A HN 0.565 nan 8.150 nan 0.000 0.446 95 N N -0.140 118.563 118.700 0.006 0.000 2.207 95 N HA 0.035 4.775 4.740 0.001 0.000 0.182 95 N C 1.714 177.242 175.510 0.030 0.000 1.020 95 N CA 1.616 54.678 53.050 0.020 0.000 0.858 95 N CB -0.353 38.147 38.487 0.021 0.000 0.991 95 N HN 0.279 nan 8.380 nan 0.000 0.427 96 A N 0.767 123.601 122.820 0.022 0.000 1.933 96 A HA -0.059 4.261 4.320 0.001 0.000 0.218 96 A C 2.248 179.847 177.584 0.026 0.000 1.175 96 A CA 1.044 53.096 52.037 0.025 0.000 0.628 96 A CB -0.864 18.142 19.000 0.009 0.000 0.814 96 A HN 0.394 nan 8.150 nan 0.000 0.444 97 L N -1.042 120.193 121.223 0.020 0.000 2.017 97 L HA -0.208 4.132 4.340 0.001 0.000 0.208 97 L C 2.910 179.807 176.870 0.044 0.000 1.073 97 L CA 1.340 56.195 54.840 0.026 0.000 0.745 97 L CB -0.544 41.528 42.059 0.020 0.000 0.894 97 L HN 0.331 nan 8.230 nan 0.000 0.432 98 R N -0.061 120.465 120.500 0.043 0.000 2.091 98 R HA -0.153 4.187 4.340 0.001 0.000 0.238 98 R C 2.199 178.543 176.300 0.073 0.000 1.136 98 R CA 1.146 57.276 56.100 0.050 0.000 0.959 98 R CB -0.517 29.807 30.300 0.040 0.000 0.856 98 R HN 0.513 nan 8.270 nan 0.000 0.437 99 Q N 0.521 120.371 119.800 0.084 0.000 2.167 99 Q HA -0.028 4.312 4.340 0.001 0.000 0.202 99 Q C 2.283 178.416 176.000 0.222 0.000 0.970 99 Q CA 0.866 56.748 55.803 0.132 0.000 0.855 99 Q CB -0.085 28.726 28.738 0.122 0.000 0.911 99 Q HN 0.393 nan 8.270 nan 0.000 0.438 100 L N 0.161 121.480 121.223 0.161 0.000 2.291 100 L HA -0.073 4.267 4.340 0.001 0.000 0.214 100 L C 2.404 179.429 176.870 0.259 0.000 1.120 100 L CA 0.494 55.447 54.840 0.189 0.000 0.799 100 L CB -0.607 41.476 42.059 0.039 0.000 0.925 100 L HN 0.100 nan 8.230 nan 0.000 0.446 101 A N 1.195 124.113 122.820 0.164 0.000 1.892 101 A HA -0.176 4.144 4.320 0.001 0.000 0.218 101 A C -0.025 177.620 177.584 0.101 0.000 1.188 101 A CA 1.813 53.916 52.037 0.111 0.000 0.631 101 A CB -1.831 17.207 19.000 0.064 0.000 0.822 101 A HN 0.266 nan 8.150 nan 0.000 0.447 102 P HA -0.159 nan 4.420 nan 0.000 0.218 102 P C 0.417 177.632 177.300 -0.143 0.000 1.146 102 P CA 1.318 64.350 63.100 -0.113 0.000 0.813 102 P CB -0.153 31.385 31.700 -0.270 0.000 0.778 103 W N -1.573 119.714 121.300 -0.022 0.000 3.278 103 W HA 0.298 4.959 4.660 0.000 0.000 0.308 103 W C 0.981 177.477 176.519 -0.039 0.000 1.253 103 W CA -0.116 57.211 57.345 -0.031 0.000 1.759 103 W CB -0.317 29.120 29.460 -0.037 0.000 1.093 103 W HN -0.203 nan 8.180 nan 0.000 0.648 104 S N 0.987 116.791 115.700 0.173 0.000 2.586 104 S HA 0.230 4.701 4.470 0.001 0.000 0.274 104 S C -1.504 173.125 174.600 0.050 0.000 1.281 104 S CA -1.292 56.959 58.200 0.086 0.000 1.035 104 S CB 1.206 64.445 63.200 0.064 0.000 0.962 104 S HN -0.208 nan 8.310 nan 0.000 0.512 105 P HA 0.081 nan 4.420 nan 0.000 0.242 105 P C -0.865 176.445 177.300 0.016 0.000 1.197 105 P CA 0.374 63.484 63.100 0.017 0.000 0.765 105 P CB -0.217 31.488 31.700 0.009 0.000 0.936 106 Q N -3.192 116.621 119.800 0.021 0.000 2.869 106 Q HA 0.204 4.544 4.340 0.001 0.000 0.213 106 Q C -2.978 173.037 176.000 0.026 0.000 0.762 106 Q CA -1.411 54.404 55.803 0.020 0.000 1.065 106 Q CB 0.291 29.041 28.738 0.020 0.000 1.594 106 Q HN -0.165 nan 8.270 nan 0.000 0.503 107 P HA -0.188 nan 4.420 nan 0.000 0.221 107 P C 0.450 177.766 177.300 0.026 0.000 1.145 107 P CA 1.233 64.349 63.100 0.027 0.000 0.795 107 P CB 0.246 31.956 31.700 0.016 0.000 0.775 108 D N 0.373 120.786 120.400 0.022 0.000 2.126 108 D HA -0.219 4.421 4.640 0.001 0.000 0.190 108 D C 1.612 177.928 176.300 0.026 0.000 1.001 108 D CA 1.445 55.458 54.000 0.022 0.000 0.841 108 D CB -0.450 40.362 40.800 0.019 0.000 0.949 108 D HN 0.321 nan 8.370 nan 0.000 0.446 109 K N 0.706 121.124 120.400 0.031 0.000 2.148 109 K HA 0.004 4.324 4.320 0.001 0.000 0.204 109 K C 2.231 178.854 176.600 0.039 0.000 1.050 109 K CA 0.898 57.207 56.287 0.037 0.000 0.942 109 K CB -0.025 32.502 32.500 0.045 0.000 0.724 109 K HN 0.057 nan 8.250 nan 0.000 0.446 110 A N 1.929 124.772 122.820 0.039 0.000 1.832 110 A HA -0.231 4.089 4.320 0.001 0.000 0.214 110 A C 2.181 179.786 177.584 0.034 0.000 1.200 110 A CA 1.878 53.939 52.037 0.040 0.000 0.610 110 A CB -0.561 18.467 19.000 0.047 0.000 0.842 110 A HN 0.311 nan 8.150 nan 0.000 0.444 111 E N -0.259 119.959 120.200 0.031 0.000 2.085 111 E HA -0.270 4.080 4.350 0.001 0.000 0.194 111 E C 2.081 178.696 176.600 0.026 0.000 0.994 111 E CA 2.064 58.481 56.400 0.027 0.000 0.801 111 E CB -0.385 29.329 29.700 0.024 0.000 0.743 111 E HN 0.564 nan 8.360 nan 0.000 0.453 112 Q N 0.054 119.870 119.800 0.026 0.000 2.084 112 Q HA -0.027 4.313 4.340 0.001 0.000 0.202 112 Q C 2.019 178.034 176.000 0.025 0.000 0.978 112 Q CA 2.328 58.146 55.803 0.024 0.000 0.844 112 Q CB -0.722 28.031 28.738 0.024 0.000 0.898 112 Q HN 0.359 nan 8.270 nan 0.000 0.426 113 A N -0.140 122.697 122.820 0.028 0.000 1.968 113 A HA 0.104 4.425 4.320 0.001 0.000 0.217 113 A C 2.208 179.804 177.584 0.020 0.000 1.169 113 A CA 1.446 53.499 52.037 0.026 0.000 0.638 113 A CB -0.880 18.140 19.000 0.034 0.000 0.812 113 A HN 0.492 nan 8.150 nan 0.000 0.446 114 A N -0.989 121.844 122.820 0.022 0.000 1.898 114 A HA -0.130 4.191 4.320 0.001 0.000 0.216 114 A C 2.158 179.756 177.584 0.023 0.000 1.181 114 A CA 1.952 54.001 52.037 0.019 0.000 0.620 114 A CB -0.460 18.554 19.000 0.022 0.000 0.819 114 A HN 0.459 nan 8.150 nan 0.000 0.442 115 Q N 0.205 120.021 119.800 0.026 0.000 2.016 115 Q HA -0.124 4.217 4.340 0.001 0.000 0.200 115 Q C 2.383 178.402 176.000 0.031 0.000 0.978 115 Q CA 2.147 57.967 55.803 0.029 0.000 0.833 115 Q CB -0.691 28.063 28.738 0.026 0.000 0.895 115 Q HN 0.596 nan 8.270 nan 0.000 0.427 116 S N -0.607 115.108 115.700 0.025 0.000 2.372 116 S HA -0.199 4.271 4.470 0.001 0.000 0.227 116 S C 1.825 176.441 174.600 0.028 0.000 1.044 116 S CA 1.556 59.769 58.200 0.023 0.000 1.050 116 S CB -0.541 62.669 63.200 0.017 0.000 0.901 116 S HN 0.429 nan 8.310 nan 0.000 0.447 117 L N 1.144 122.381 121.223 0.024 0.000 2.056 117 L HA 0.129 4.469 4.340 0.001 0.000 0.207 117 L C 2.227 179.139 176.870 0.070 0.000 1.078 117 L CA 1.600 56.455 54.840 0.026 0.000 0.749 117 L CB -0.635 41.423 42.059 -0.002 0.000 0.901 117 L HN 0.424 nan 8.230 nan 0.000 0.433 118 L N -0.857 120.407 121.223 0.068 0.000 2.005 118 L HA -0.186 4.155 4.340 0.001 0.000 0.207 118 L C 2.323 179.270 176.870 0.130 0.000 1.072 118 L CA 1.324 56.232 54.840 0.113 0.000 0.744 118 L CB -0.823 41.283 42.059 0.078 0.000 0.895 118 L HN 0.255 nan 8.230 nan 0.000 0.433 119 D N -0.057 120.390 120.400 0.077 0.000 2.103 119 D HA -0.238 4.402 4.640 0.001 0.000 0.190 119 D C 2.256 178.589 176.300 0.055 0.000 0.997 119 D CA 1.401 55.434 54.000 0.055 0.000 0.833 119 D CB -0.350 40.472 40.800 0.037 0.000 0.961 119 D HN 0.384 nan 8.370 nan 0.000 0.447 120 Q N -0.770 119.066 119.800 0.059 0.000 2.112 120 Q HA -0.222 4.119 4.340 0.001 0.000 0.206 120 Q C 2.181 178.227 176.000 0.077 0.000 0.987 120 Q CA 1.311 57.146 55.803 0.053 0.000 0.858 120 Q CB -0.343 28.420 28.738 0.042 0.000 0.905 120 Q HN 0.414 nan 8.270 nan 0.000 0.420 121 Y N 1.137 121.437 120.300 0.000 0.000 2.145 121 Y HA -0.249 4.302 4.550 0.001 0.000 0.286 121 Y C 2.266 178.176 175.900 0.017 0.000 1.145 121 Y CA 1.242 59.345 58.100 0.004 0.000 1.148 121 Y CB -0.624 37.838 38.460 0.003 0.000 0.981 121 Y HN 0.086 nan 8.280 nan 0.000 0.507 122 A N 0.118 122.879 122.820 -0.098 0.000 1.859 122 A HA -0.329 3.991 4.320 0.001 0.000 0.217 122 A C 2.182 179.675 177.584 -0.152 0.000 1.198 122 A CA 2.219 54.160 52.037 -0.159 0.000 0.629 122 A CB -1.139 17.848 19.000 -0.021 0.000 0.830 122 A HN 0.548 nan 8.150 nan 0.000 0.446 123 Q N -1.053 118.706 119.800 -0.068 0.000 2.234 123 Q HA -0.136 4.205 4.340 0.001 0.000 0.206 123 Q C 1.789 177.774 176.000 -0.024 0.000 0.980 123 Q CA 1.555 57.337 55.803 -0.035 0.000 0.869 123 Q CB -0.416 28.320 28.738 -0.003 0.000 0.912 123 Q HN 0.563 nan 8.270 nan 0.000 0.436 124 L N 0.118 121.306 121.223 -0.058 0.000 2.109 124 L HA -0.064 4.277 4.340 0.001 0.000 0.207 124 L C 2.039 178.893 176.870 -0.026 0.000 1.086 124 L CA 1.805 56.640 54.840 -0.007 0.000 0.760 124 L CB -0.466 41.561 42.059 -0.054 0.000 0.910 124 L HN 0.116 nan 8.230 nan 0.000 0.437 125 K N -0.771 119.502 120.400 -0.212 0.000 2.002 125 K HA -0.151 4.170 4.320 0.001 0.000 0.209 125 K C 2.023 178.591 176.600 -0.053 0.000 1.048 125 K CA 1.340 57.515 56.287 -0.187 0.000 0.930 125 K CB -0.237 32.062 32.500 -0.335 0.000 0.714 125 K HN 0.414 nan 8.250 nan 0.000 0.438 126 A N 0.884 123.669 122.820 -0.059 0.000 1.940 126 A HA -0.248 4.072 4.320 0.001 0.000 0.219 126 A C 2.052 179.633 177.584 -0.005 0.000 1.176 126 A CA 1.736 53.756 52.037 -0.027 0.000 0.631 126 A CB -0.571 18.409 19.000 -0.032 0.000 0.814 126 A HN 0.481 nan 8.150 nan 0.000 0.446 127 Q N -1.842 117.976 119.800 0.031 0.000 2.046 127 Q HA -0.139 4.202 4.340 0.001 0.000 0.200 127 Q C 0.583 176.542 176.000 -0.069 0.000 0.975 127 Q CA 1.737 57.540 55.803 0.001 0.000 0.836 127 Q CB -0.132 28.680 28.738 0.123 0.000 0.896 127 Q HN 0.765 nan 8.270 nan 0.000 0.428 128 Y N -1.173 119.103 120.300 -0.039 0.000 2.658 128 Y HA 0.414 4.964 4.550 0.000 0.000 0.276 128 Y C 1.130 177.015 175.900 -0.025 0.000 1.167 128 Y CA -0.006 58.078 58.100 -0.027 0.000 1.230 128 Y CB -0.005 38.444 38.460 -0.019 0.000 1.144 128 Y HN 0.174 nan 8.280 nan 0.000 0.529 129 A N -0.196 122.671 122.820 0.078 0.000 1.969 129 A HA -0.211 4.109 4.320 0.001 0.000 0.218 129 A C 1.931 179.532 177.584 0.028 0.000 1.169 129 A CA 1.983 54.045 52.037 0.040 0.000 0.635 129 A CB -0.393 18.614 19.000 0.011 0.000 0.810 129 A HN 0.456 nan 8.150 nan 0.000 0.445 130 D N 0.166 120.571 120.400 0.009 0.000 2.144 130 D HA -0.106 4.535 4.640 0.001 0.000 0.199 130 D C 0.245 176.551 176.300 0.010 0.000 0.984 130 D CA 0.664 54.663 54.000 -0.003 0.000 0.834 130 D CB -0.169 40.613 40.800 -0.030 0.000 0.955 130 D HN 0.063 nan 8.370 nan 0.000 0.465 131 K N 1.524 121.943 120.400 0.031 0.000 2.476 131 K HA -0.082 4.238 4.320 0.001 0.000 0.273 131 K C -1.695 174.926 176.600 0.036 0.000 1.056 131 K CA -0.455 55.860 56.287 0.048 0.000 1.150 131 K CB -0.454 32.112 32.500 0.110 0.000 0.838 131 K HN 0.195 nan 8.250 nan 0.000 0.486 132 P HA -0.179 nan 4.420 nan 0.000 0.217 132 P C -0.707 176.604 177.300 0.018 0.000 1.148 132 P CA 1.393 64.503 63.100 0.016 0.000 0.834 132 P CB 0.319 32.025 31.700 0.010 0.000 0.783 133 K N -2.915 117.499 120.400 0.024 0.000 10.363 133 K HA 0.019 4.339 4.320 0.001 0.000 1.066 133 K C -0.692 175.917 176.600 0.015 0.000 2.328 133 K CA 0.039 56.339 56.287 0.022 0.000 1.170 133 K CB -0.893 31.618 32.500 0.019 0.000 1.575 133 K HN 0.069 nan 8.250 nan 0.000 0.427 134 K N 1.978 122.386 120.400 0.013 0.000 2.501 134 K HA 0.389 4.709 4.320 0.001 0.000 0.252 134 K C -0.949 175.653 176.600 0.003 0.000 0.934 134 K CA -1.031 55.259 56.287 0.004 0.000 0.797 134 K CB 1.476 33.976 32.500 0.000 0.000 1.270 134 K HN 0.255 nan 8.250 nan 0.000 0.431 135 R N 1.437 121.935 120.500 -0.003 0.000 2.446 135 R HA 0.170 4.510 4.340 0.001 0.000 0.314 135 R C -0.786 175.519 176.300 0.008 0.000 1.003 135 R CA 0.032 56.131 56.100 -0.001 0.000 1.018 135 R CB 0.103 30.394 30.300 -0.015 0.000 0.945 135 R HN 0.239 nan 8.270 nan 0.000 0.419 136 V N 4.962 124.895 119.914 0.033 0.000 2.709 136 V HA 0.408 4.529 4.120 0.001 0.000 0.308 136 V C -1.064 175.107 176.094 0.129 0.000 1.062 136 V CA -0.940 61.386 62.300 0.044 0.000 0.901 136 V CB 1.863 33.691 31.823 0.009 0.000 1.003 136 V HN 0.567 nan 8.190 nan 0.000 0.425 137 F N 6.103 126.046 119.950 -0.012 0.000 2.402 137 F HA 0.756 5.283 4.527 -0.000 0.000 0.355 137 F C -0.939 174.871 175.800 0.016 0.000 1.123 137 F CA -0.980 57.060 58.000 0.067 0.000 1.021 137 F CB 1.067 40.108 39.000 0.068 0.000 1.160 137 F HN 0.280 nan 8.300 nan 0.000 0.451 138 L N 5.440 126.296 121.223 -0.612 0.000 2.326 138 L HA 0.425 4.765 4.340 0.001 0.000 0.278 138 L C -0.103 176.108 176.870 -1.099 0.000 1.092 138 L CA 0.070 54.533 54.840 -0.629 0.000 0.810 138 L CB 1.179 43.171 42.059 -0.112 0.000 1.153 138 L HN 0.697 nan 8.230 nan 0.000 0.439 139 Q N 2.079 121.278 119.800 -1.001 0.000 2.345 139 Q HA 0.658 4.998 4.340 0.001 0.000 0.268 139 Q C -1.799 173.624 176.000 -0.962 0.000 1.054 139 Q CA -0.483 54.862 55.803 -0.763 0.000 0.835 139 Q CB 1.448 29.976 28.738 -0.350 0.000 1.339 139 Q HN 0.472 nan 8.270 nan 0.000 0.447 140 F N 2.026 121.815 119.950 -0.268 0.000 2.612 140 F HA 0.593 5.120 4.527 0.000 0.000 0.332 140 F C 0.496 176.001 175.800 -0.492 0.000 1.167 140 F CA -0.004 57.746 58.000 -0.417 0.000 0.970 140 F CB 2.025 40.609 39.000 -0.693 0.000 1.234 140 F HN 0.817 nan 8.300 nan 0.000 0.453 141 G N 2.324 111.035 108.800 -0.148 0.000 2.856 141 G HA2 -0.232 3.729 3.960 0.001 0.000 0.674 141 G HA3 -0.232 3.729 3.960 0.001 0.000 0.674 141 G C 0.200 175.052 174.900 -0.080 0.000 1.519 141 G CA -0.537 44.495 45.100 -0.113 0.000 0.940 141 G HN 0.530 nan 8.290 nan 0.000 0.564 142 I N 0.945 121.508 120.570 -0.011 0.000 2.480 142 I HA 0.141 4.311 4.170 0.001 0.000 0.251 142 I C 1.414 177.581 176.117 0.084 0.000 1.124 142 I CA 1.290 62.630 61.300 0.067 0.000 1.444 142 I CB -0.094 37.980 38.000 0.123 0.000 1.098 142 I HN 0.676 nan 8.210 nan 0.000 0.428 143 N N 1.135 119.861 118.700 0.043 0.000 2.537 143 N HA 0.235 4.975 4.740 0.001 0.000 0.281 143 N C -2.833 172.705 175.510 0.046 0.000 1.097 143 N CA -0.940 52.144 53.050 0.057 0.000 0.964 143 N CB 1.970 40.495 38.487 0.064 0.000 1.588 143 N HN -0.161 nan 8.380 nan 0.000 0.511 144 P HA 0.363 nan 4.420 nan 0.000 0.284 144 P C -2.790 174.562 177.300 0.087 0.000 1.253 144 P CA -1.208 61.964 63.100 0.120 0.000 0.800 144 P CB 0.948 32.756 31.700 0.179 0.000 0.961 145 P HA 0.106 nan 4.420 nan 0.000 0.256 145 P C -0.772 176.630 177.300 0.169 0.000 1.688 145 P CA -0.098 63.025 63.100 0.038 0.000 1.162 145 P CB -0.826 30.877 31.700 0.005 0.000 1.870 146 F N 0.370 120.444 119.950 0.207 0.000 2.443 146 F HA 0.739 5.266 4.527 0.000 0.000 0.335 146 F C 0.298 176.357 175.800 0.432 0.000 1.104 146 F CA -0.988 57.167 58.000 0.259 0.000 1.013 146 F CB 1.411 40.553 39.000 0.236 0.000 1.136 146 F HN 0.018 nan 8.300 nan 0.000 0.470 147 T N 1.135 116.045 114.554 0.594 0.000 2.892 147 T HA 0.586 4.936 4.350 0.001 0.000 0.280 147 T C -0.786 174.224 174.700 0.517 0.000 1.004 147 T CA -0.487 61.915 62.100 0.503 0.000 0.950 147 T CB 1.531 70.523 68.868 0.206 0.000 1.309 147 T HN 0.812 nan 8.240 nan 0.000 0.592 148 S N -1.545 114.304 115.700 0.248 0.000 2.599 148 S HA 0.809 5.279 4.470 0.001 0.000 0.287 148 S C -0.737 173.783 174.600 -0.133 0.000 1.105 148 S CA -0.266 57.753 58.200 -0.301 0.000 0.899 148 S CB 1.330 64.218 63.200 -0.521 0.000 1.100 148 S HN 1.119 nan 8.310 nan 0.000 0.482 149 G N 1.453 110.092 108.800 -0.268 0.000 2.719 149 G HA2 0.511 4.471 3.960 0.001 0.000 0.298 149 G HA3 0.511 4.471 3.960 0.001 0.000 0.298 149 G C -0.221 174.606 174.900 -0.123 0.000 1.411 149 G CA -0.264 44.785 45.100 -0.085 0.000 0.991 149 G HN 0.868 nan 8.290 nan 0.000 0.509 150 K N -0.515 119.857 120.400 -0.047 0.000 11.017 150 K HA -0.217 4.103 4.320 0.001 0.000 0.514 150 K C 0.148 176.713 176.600 -0.057 0.000 0.416 150 K CA 2.193 58.456 56.287 -0.039 0.000 1.853 150 K CB -0.844 31.634 32.500 -0.035 0.000 0.797 150 K HN 0.516 nan 8.250 nan 0.000 1.242 151 E N 1.765 121.909 120.200 -0.093 0.000 1.941 151 E HA 0.247 4.597 4.350 0.001 0.000 0.275 151 E C -0.567 175.972 176.600 -0.102 0.000 1.113 151 E CA 0.318 56.671 56.400 -0.079 0.000 0.878 151 E CB 1.104 30.765 29.700 -0.064 0.000 1.070 151 E HN 0.457 nan 8.360 nan 0.000 0.399 152 S N 0.437 116.104 115.700 -0.054 0.000 2.683 152 S HA 0.192 4.663 4.470 0.001 0.000 0.278 152 S C 0.650 175.250 174.600 -0.001 0.000 1.059 152 S CA -0.840 57.352 58.200 -0.014 0.000 0.847 152 S CB -0.103 63.052 63.200 -0.076 0.000 1.078 152 S HN 0.317 nan 8.310 nan 0.000 0.456 153 I N -0.214 120.359 120.570 0.004 0.000 2.315 153 I HA -0.098 4.073 4.170 0.001 0.000 0.248 153 I C 2.326 178.409 176.117 -0.057 0.000 1.117 153 I CA 0.972 62.250 61.300 -0.036 0.000 1.404 153 I CB -0.798 37.166 38.000 -0.059 0.000 1.071 153 I HN 0.582 nan 8.210 nan 0.000 0.419 154 Q N 1.350 121.077 119.800 -0.121 0.000 2.170 154 Q HA -0.181 4.159 4.340 0.001 0.000 0.203 154 Q C 2.029 178.105 176.000 0.126 0.000 0.976 154 Q CA 1.824 57.493 55.803 -0.224 0.000 0.858 154 Q CB -0.559 28.004 28.738 -0.292 0.000 0.907 154 Q HN 0.581 nan 8.270 nan 0.000 0.433 155 N N 0.006 118.753 118.700 0.080 0.000 2.135 155 N HA -0.176 4.564 4.740 0.001 0.000 0.186 155 N C 1.658 177.229 175.510 0.101 0.000 1.027 155 N CA 1.170 54.276 53.050 0.093 0.000 0.849 155 N CB -0.016 38.488 38.487 0.029 0.000 1.002 155 N HN 0.236 nan 8.380 nan 0.000 0.425 156 Q N -0.186 119.657 119.800 0.072 0.000 2.135 156 Q HA -0.134 4.207 4.340 0.001 0.000 0.204 156 Q C 1.736 177.823 176.000 0.145 0.000 0.981 156 Q CA 1.381 57.236 55.803 0.087 0.000 0.856 156 Q CB 0.049 28.806 28.738 0.032 0.000 0.902 156 Q HN 0.280 nan 8.270 nan 0.000 0.425 157 V N 0.880 120.892 119.914 0.164 0.000 2.244 157 V HA -0.272 3.848 4.120 0.001 0.000 0.244 157 V C 2.329 178.541 176.094 0.195 0.000 1.042 157 V CA 1.622 64.057 62.300 0.225 0.000 1.006 157 V CB -0.717 31.313 31.823 0.346 0.000 0.641 157 V HN 0.434 nan 8.190 nan 0.000 0.446 158 L N 0.289 121.650 121.223 0.230 0.000 2.051 158 L HA -0.252 4.088 4.340 0.001 0.000 0.214 158 L C 2.365 179.287 176.870 0.086 0.000 1.076 158 L CA 2.425 57.350 54.840 0.142 0.000 0.758 158 L CB -0.701 41.459 42.059 0.168 0.000 0.890 158 L HN 0.440 nan 8.230 nan 0.000 0.433 159 E N -1.071 119.188 120.200 0.098 0.000 2.072 159 E HA -0.179 4.171 4.350 0.001 0.000 0.191 159 E C 2.127 178.767 176.600 0.067 0.000 0.985 159 E CA 1.410 57.855 56.400 0.076 0.000 0.801 159 E CB -0.046 29.701 29.700 0.078 0.000 0.750 159 E HN 0.426 nan 8.360 nan 0.000 0.452 160 V N 0.297 120.261 119.914 0.084 0.000 2.594 160 V HA -0.261 3.859 4.120 0.001 0.000 0.253 160 V C 1.848 177.942 176.094 0.000 0.000 1.069 160 V CA 1.192 63.524 62.300 0.054 0.000 1.082 160 V CB -0.210 31.670 31.823 0.095 0.000 0.680 160 V HN 0.485 nan 8.190 nan 0.000 0.469 161 c N 0.789 119.373 118.600 -0.026 0.000 2.625 161 c HA 0.480 5.050 4.570 0.001 0.000 0.285 161 c C 1.764 175.851 174.090 -0.005 0.000 1.279 161 c CA 0.120 56.380 56.329 -0.116 0.000 1.698 161 c CB -1.405 41.014 42.510 -0.151 0.000 1.821 161 c HN 0.821 nan 8.230 nan 0.000 0.600 162 G N 0.817 109.642 108.800 0.042 0.000 2.182 162 G HA2 -0.046 3.914 3.960 0.001 0.000 0.248 162 G HA3 -0.046 3.914 3.960 0.001 0.000 0.248 162 G C 0.170 175.091 174.900 0.036 0.000 1.042 162 G CA 0.055 45.189 45.100 0.056 0.000 0.775 162 G HN 0.809 nan 8.290 nan 0.000 0.501 163 G N -0.865 107.954 108.800 0.032 0.000 2.416 163 G HA2 0.611 4.571 3.960 0.001 0.000 0.329 163 G HA3 0.611 4.571 3.960 0.001 0.000 0.329 163 G C -0.695 174.228 174.900 0.038 0.000 1.173 163 G CA -0.382 44.735 45.100 0.028 0.000 0.929 163 G HN 0.158 nan 8.290 nan 0.000 0.475 164 E N 1.411 121.630 120.200 0.031 0.000 2.114 164 E HA 0.100 4.450 4.350 0.001 0.000 0.266 164 E C -0.305 176.320 176.600 0.040 0.000 0.896 164 E CA -0.491 55.928 56.400 0.032 0.000 0.750 164 E CB 0.847 30.558 29.700 0.017 0.000 1.121 164 E HN 0.651 nan 8.360 nan 0.000 0.413 165 N N 3.852 122.586 118.700 0.057 0.000 2.454 165 N HA -0.034 4.707 4.740 0.001 0.000 0.260 165 N C 1.781 177.326 175.510 0.059 0.000 1.218 165 N CA -0.045 53.055 53.050 0.085 0.000 0.904 165 N CB 0.582 39.127 38.487 0.097 0.000 1.065 165 N HN 0.530 nan 8.380 nan 0.000 0.462 166 I N 0.523 121.134 120.570 0.068 0.000 2.235 166 I HA -0.022 4.148 4.170 0.001 0.000 0.241 166 I C 0.464 176.486 176.117 -0.159 0.000 1.085 166 I CA 0.993 62.239 61.300 -0.090 0.000 1.378 166 I CB -0.355 37.532 38.000 -0.189 0.000 1.076 166 I HN 0.387 nan 8.210 nan 0.000 0.415 167 F N 2.082 122.103 119.950 0.117 0.000 2.726 167 F HA 0.157 4.685 4.527 0.001 0.000 0.296 167 F C 1.951 177.775 175.800 0.041 0.000 1.250 167 F CA 0.017 58.071 58.000 0.090 0.000 1.434 167 F CB -0.441 38.643 39.000 0.140 0.000 1.043 167 F HN 0.083 nan 8.300 nan 0.000 0.508 168 K N 1.422 121.895 120.400 0.121 0.000 2.147 168 K HA -0.198 4.123 4.320 0.001 0.000 0.205 168 K C 1.639 178.268 176.600 0.049 0.000 1.049 168 K CA 1.981 58.309 56.287 0.067 0.000 0.936 168 K CB -0.284 32.239 32.500 0.038 0.000 0.722 168 K HN 0.307 nan 8.250 nan 0.000 0.446 169 D N -0.568 119.863 120.400 0.051 0.000 2.317 169 D HA -0.054 4.587 4.640 0.001 0.000 0.211 169 D C 0.309 176.645 176.300 0.060 0.000 0.966 169 D CA 0.198 54.222 54.000 0.040 0.000 0.876 169 D CB -0.673 40.141 40.800 0.023 0.000 0.927 169 D HN 0.063 nan 8.370 nan 0.000 0.519 170 S N 0.280 116.044 115.700 0.107 0.000 2.626 170 S HA -0.068 4.402 4.470 0.001 0.000 0.303 170 S C 1.190 175.809 174.600 0.032 0.000 1.256 170 S CA -0.334 57.927 58.200 0.102 0.000 1.069 170 S CB 0.374 63.655 63.200 0.135 0.000 0.807 170 S HN 0.077 nan 8.310 nan 0.000 0.500 171 R N 2.962 123.479 120.500 0.029 0.000 2.246 171 R HA 0.112 4.453 4.340 0.001 0.000 0.199 171 R C -0.027 176.266 176.300 -0.011 0.000 0.984 171 R CA 0.391 56.494 56.100 0.005 0.000 1.015 171 R CB -0.116 30.191 30.300 0.012 0.000 0.930 171 R HN 0.510 nan 8.270 nan 0.000 0.475 172 V N 4.599 124.509 119.914 -0.008 0.000 2.394 172 V HA 0.236 4.357 4.120 0.001 0.000 0.282 172 V C -2.103 173.956 176.094 -0.059 0.000 1.031 172 V CA -1.977 60.312 62.300 -0.020 0.000 0.881 172 V CB 1.682 33.505 31.823 0.000 0.000 0.982 172 V HN 0.036 nan 8.190 nan 0.000 0.451 173 P HA 0.114 nan 4.420 nan 0.000 0.276 173 P C -0.695 176.543 177.300 -0.103 0.000 1.243 173 P CA -0.048 62.932 63.100 -0.200 0.000 0.768 173 P CB 0.197 31.829 31.700 -0.113 0.000 0.856 174 W N 1.788 123.030 121.300 -0.096 0.000 5.432 174 W HA -0.137 4.524 4.660 0.002 0.000 0.413 174 W C -1.791 174.660 176.519 -0.113 0.000 1.618 174 W CA -0.784 56.464 57.345 -0.162 0.000 0.942 174 W CB -2.486 26.688 29.460 -0.478 0.000 2.830 174 W HN 0.384 nan 8.180 nan 0.000 1.362 175 P HA -0.036 nan 4.420 nan 0.000 0.271 175 P C -0.009 177.380 177.300 0.148 0.000 1.216 175 P CA 0.674 63.813 63.100 0.064 0.000 0.776 175 P CB 0.866 32.549 31.700 -0.029 0.000 0.881 176 Q N 1.221 121.101 119.800 0.133 0.000 2.620 176 Q HA 0.183 4.523 4.340 0.001 0.000 0.333 176 Q C 0.400 176.459 176.000 0.097 0.000 1.017 176 Q CA -0.579 55.332 55.803 0.180 0.000 0.962 176 Q CB -0.091 28.744 28.738 0.162 0.000 1.297 176 Q HN 0.380 nan 8.270 nan 0.000 0.419 177 V N -0.906 119.024 119.914 0.028 0.000 2.694 177 V HA 0.065 4.185 4.120 0.001 0.000 0.306 177 V C 0.655 176.762 176.094 0.021 0.000 1.054 177 V CA -0.452 61.831 62.300 -0.027 0.000 1.161 177 V CB 0.707 32.387 31.823 -0.238 0.000 0.916 177 V HN 0.433 nan 8.190 nan 0.000 0.490 178 S N 4.795 120.514 115.700 0.033 0.000 2.608 178 S HA 0.280 4.750 4.470 0.001 0.000 0.261 178 S C 1.077 175.687 174.600 0.017 0.000 1.314 178 S CA -0.048 58.173 58.200 0.035 0.000 0.992 178 S CB 0.901 64.126 63.200 0.040 0.000 0.935 178 S HN 0.942 nan 8.310 nan 0.000 0.564 179 R N 0.441 120.944 120.500 0.005 0.000 2.127 179 R HA -0.133 4.208 4.340 0.001 0.000 0.238 179 R C 2.079 178.395 176.300 0.027 0.000 1.134 179 R CA 1.483 57.572 56.100 -0.019 0.000 0.975 179 R CB -0.532 29.740 30.300 -0.046 0.000 0.865 179 R HN 0.895 nan 8.270 nan 0.000 0.447 180 E N 0.440 120.661 120.200 0.035 0.000 2.017 180 E HA -0.211 4.140 4.350 0.001 0.000 0.193 180 E C 1.803 178.441 176.600 0.064 0.000 0.997 180 E CA 1.167 57.595 56.400 0.046 0.000 0.804 180 E CB 0.006 29.730 29.700 0.041 0.000 0.757 180 E HN 0.301 nan 8.360 nan 0.000 0.448 181 Q N 0.367 120.222 119.800 0.093 0.000 2.029 181 Q HA -0.168 4.173 4.340 0.001 0.000 0.209 181 Q C 2.479 178.607 176.000 0.214 0.000 0.999 181 Q CA 1.664 57.574 55.803 0.178 0.000 0.857 181 Q CB -0.755 28.131 28.738 0.247 0.000 0.926 181 Q HN 0.243 nan 8.270 nan 0.000 0.415 182 V N 1.441 121.446 119.914 0.152 0.000 2.278 182 V HA -0.292 3.829 4.120 0.001 0.000 0.251 182 V C 2.488 178.536 176.094 -0.077 0.000 1.062 182 V CA 1.836 64.097 62.300 -0.065 0.000 1.038 182 V CB -0.742 30.784 31.823 -0.496 0.000 0.646 182 V HN 0.292 nan 8.190 nan 0.000 0.447 183 L N -0.072 121.160 121.223 0.015 0.000 2.072 183 L HA -0.054 4.286 4.340 0.001 0.000 0.205 183 L C 2.729 179.599 176.870 -0.000 0.000 1.079 183 L CA 1.375 56.236 54.840 0.034 0.000 0.752 183 L CB -0.874 41.243 42.059 0.096 0.000 0.906 183 L HN 0.354 nan 8.230 nan 0.000 0.436 184 A N -0.180 122.641 122.820 0.002 0.000 2.019 184 A HA -0.147 4.174 4.320 0.001 0.000 0.219 184 A C 2.195 179.746 177.584 -0.053 0.000 1.164 184 A CA 1.078 53.107 52.037 -0.013 0.000 0.644 184 A CB -0.357 18.645 19.000 0.003 0.000 0.805 184 A HN 0.245 nan 8.150 nan 0.000 0.449 185 R N -0.248 120.190 120.500 -0.103 0.000 2.339 185 R HA 0.026 4.367 4.340 0.001 0.000 0.199 185 R C 0.623 176.849 176.300 -0.124 0.000 1.018 185 R CA 0.794 56.786 56.100 -0.179 0.000 1.036 185 R CB -1.086 28.978 30.300 -0.393 0.000 0.899 185 R HN 0.481 nan 8.270 nan 0.000 0.473 186 S N 1.370 117.022 115.700 -0.079 0.000 3.436 186 S HA -0.084 4.387 4.470 0.001 0.000 0.393 186 S C -2.266 172.301 174.600 -0.055 0.000 0.914 186 S CA -0.242 57.926 58.200 -0.055 0.000 1.317 186 S CB -0.341 62.834 63.200 -0.043 0.000 0.920 186 S HN 0.244 nan 8.310 nan 0.000 0.564 187 P HA 0.268 nan 4.420 nan 0.000 0.290 187 P C -0.043 177.227 177.300 -0.051 0.000 1.276 187 P CA -0.526 62.553 63.100 -0.034 0.000 0.808 187 P CB 0.909 32.612 31.700 0.005 0.000 0.966 188 Q N 1.896 121.672 119.800 -0.040 0.000 2.211 188 Q HA 0.578 4.919 4.340 0.001 0.000 0.231 188 Q C -0.452 175.512 176.000 -0.060 0.000 0.865 188 Q CA -0.697 55.077 55.803 -0.048 0.000 0.997 188 Q CB 0.214 28.932 28.738 -0.033 0.000 1.101 188 Q HN 0.436 nan 8.270 nan 0.000 0.468 189 A N 0.938 123.711 122.820 -0.079 0.000 2.541 189 A HA 0.434 4.754 4.320 0.001 0.000 0.312 189 A C -1.503 176.009 177.584 -0.120 0.000 1.025 189 A CA -0.760 51.216 52.037 -0.102 0.000 0.887 189 A CB 0.394 19.348 19.000 -0.077 0.000 1.189 189 A HN 0.348 nan 8.150 nan 0.000 0.377 190 I N 1.976 122.428 120.570 -0.197 0.000 2.412 190 I HA 0.551 4.721 4.170 0.001 0.000 0.296 190 I C -0.472 175.502 176.117 -0.238 0.000 0.987 190 I CA -1.144 60.015 61.300 -0.235 0.000 1.180 190 I CB 2.064 39.775 38.000 -0.483 0.000 1.340 190 I HN 0.341 nan 8.210 nan 0.000 0.455 191 V N 6.927 126.674 119.914 -0.279 0.000 2.304 191 V HA 0.369 4.490 4.120 0.001 0.000 0.278 191 V C 0.189 176.075 176.094 -0.347 0.000 1.018 191 V CA -0.537 61.579 62.300 -0.306 0.000 0.814 191 V CB 1.001 32.619 31.823 -0.341 0.000 1.021 191 V HN 0.519 nan 8.190 nan 0.000 0.440 192 I N 2.272 122.687 120.570 -0.257 0.000 2.677 192 I HA 0.701 4.872 4.170 0.001 0.000 0.305 192 I C 0.798 176.798 176.117 -0.196 0.000 0.988 192 I CA -0.156 61.011 61.300 -0.220 0.000 1.260 192 I CB 1.833 39.769 38.000 -0.106 0.000 1.410 192 I HN 0.600 nan 8.210 nan 0.000 0.523 193 T N -0.956 113.513 114.554 -0.142 0.000 3.393 193 T HA 0.299 4.649 4.350 0.001 0.000 0.298 193 T C 0.971 175.667 174.700 -0.006 0.000 1.004 193 T CA 0.014 62.099 62.100 -0.026 0.000 0.956 193 T CB 0.004 68.971 68.868 0.165 0.000 1.182 193 T HN 0.894 nan 8.240 nan 0.000 0.497 194 G N 0.981 109.758 108.800 -0.039 0.000 3.088 194 G HA2 0.484 4.444 3.960 0.001 0.000 0.212 194 G HA3 0.484 4.444 3.960 0.001 0.000 0.212 194 G C 0.935 175.808 174.900 -0.045 0.000 1.173 194 G CA -0.141 44.941 45.100 -0.030 0.000 0.779 194 G HN 1.258 nan 8.290 nan 0.000 0.540 195 G N 0.708 109.467 108.800 -0.067 0.000 3.396 195 G HA2 -0.115 3.845 3.960 0.001 0.000 0.682 195 G HA3 -0.115 3.845 3.960 0.001 0.000 0.682 195 G C -0.729 174.122 174.900 -0.081 0.000 0.924 195 G CA -0.270 44.770 45.100 -0.099 0.000 0.770 195 G HN 0.119 nan 8.290 nan 0.000 0.484 196 P HA -0.270 nan 4.420 nan 0.000 0.218 196 P C 1.336 178.606 177.300 -0.049 0.000 1.165 196 P CA 1.893 64.953 63.100 -0.067 0.000 0.922 196 P CB 0.004 31.658 31.700 -0.077 0.000 0.794 197 D N 0.000 120.366 120.400 -0.057 0.000 3.623 197 D HA -0.260 4.381 4.640 0.001 0.000 0.520 197 D C 0.562 176.847 176.300 -0.026 0.000 0.559 197 D CA 2.146 56.121 54.000 -0.042 0.000 1.194 197 D CB -1.090 39.685 40.800 -0.040 0.000 0.265 197 D HN 0.325 nan 8.370 nan 0.000 0.226 198 Q N 0.085 119.874 119.800 -0.019 0.000 3.021 198 Q HA 0.458 4.798 4.340 0.001 0.000 0.234 198 Q C -1.086 174.911 176.000 -0.004 0.000 0.930 198 Q CA -0.292 55.505 55.803 -0.010 0.000 0.714 198 Q CB -0.049 28.684 28.738 -0.008 0.000 1.325 198 Q HN 0.569 nan 8.270 nan 0.000 0.473 199 I N 0.555 121.126 120.570 0.002 0.000 2.878 199 I HA 0.398 4.568 4.170 0.001 0.000 0.286 199 I C -2.485 173.651 176.117 0.032 0.000 1.593 199 I CA -1.861 59.448 61.300 0.014 0.000 0.806 199 I CB 1.271 39.278 38.000 0.012 0.000 1.811 199 I HN 0.161 nan 8.210 nan 0.000 0.593 200 P HA 0.039 nan 4.420 nan 0.000 0.249 200 P C 1.168 178.502 177.300 0.058 0.000 1.241 200 P CA 0.297 63.425 63.100 0.046 0.000 0.781 200 P CB 0.139 31.857 31.700 0.030 0.000 1.088 201 K N 0.395 120.824 120.400 0.050 0.000 2.611 201 K HA 0.072 4.392 4.320 0.001 0.000 0.193 201 K C 0.840 177.506 176.600 0.110 0.000 1.026 201 K CA 0.504 56.817 56.287 0.043 0.000 1.063 201 K CB -0.270 32.245 32.500 0.026 0.000 0.839 201 K HN 0.272 nan 8.250 nan 0.000 0.505 202 I N -0.790 119.882 120.570 0.170 0.000 4.471 202 I HA -0.029 4.141 4.170 0.001 0.000 0.326 202 I C 1.069 177.409 176.117 0.372 0.000 1.300 202 I CA 0.050 61.538 61.300 0.313 0.000 1.237 202 I CB 0.375 38.531 38.000 0.259 0.000 1.195 202 I HN -0.077 nan 8.210 nan 0.000 0.427 203 K N 1.646 122.194 120.400 0.246 0.000 2.505 203 K HA -0.049 4.272 4.320 0.001 0.000 0.192 203 K C 1.764 178.463 176.600 0.165 0.000 1.025 203 K CA 0.352 56.788 56.287 0.247 0.000 1.086 203 K CB 0.140 32.733 32.500 0.156 0.000 0.840 203 K HN 0.495 nan 8.250 nan 0.000 0.514 204 Q N -0.539 119.313 119.800 0.086 0.000 2.163 204 Q HA -0.114 4.227 4.340 0.001 0.000 0.198 204 Q C 1.253 177.180 176.000 -0.122 0.000 0.954 204 Q CA 0.957 56.727 55.803 -0.055 0.000 0.851 204 Q CB -0.446 28.192 28.738 -0.166 0.000 0.928 204 Q HN 0.282 nan 8.270 nan 0.000 0.459 205 Y N 0.569 120.719 120.300 -0.250 0.000 2.070 205 Y HA -0.157 4.394 4.550 0.001 0.000 0.279 205 Y C 1.237 176.874 175.900 -0.439 0.000 1.134 205 Y CA 0.904 58.689 58.100 -0.525 0.000 1.113 205 Y CB -0.129 37.644 38.460 -1.144 0.000 0.981 205 Y HN 0.211 nan 8.280 nan 0.000 0.487 206 W N 2.032 123.456 121.300 0.206 0.000 1.889 206 W HA 0.392 5.053 4.660 0.001 0.000 0.373 206 W C 0.643 177.204 176.519 0.069 0.000 0.663 206 W CA -0.538 56.869 57.345 0.104 0.000 2.177 206 W CB -1.030 28.479 29.460 0.082 0.000 1.819 206 W HN 0.021 nan 8.180 nan 0.000 0.505 207 G N 0.808 109.705 108.800 0.162 0.000 2.647 207 G HA2 -0.121 3.839 3.960 0.001 0.000 0.271 207 G HA3 -0.121 3.839 3.960 0.001 0.000 0.271 207 G C -0.035 174.924 174.900 0.098 0.000 1.300 207 G CA -0.522 44.640 45.100 0.103 0.000 0.997 207 G HN 0.309 nan 8.290 nan 0.000 0.533 208 E N -0.228 120.010 120.200 0.063 0.000 2.558 208 E HA 0.016 4.366 4.350 0.001 0.000 0.235 208 E C 0.573 177.203 176.600 0.049 0.000 1.217 208 E CA 0.637 57.067 56.400 0.051 0.000 0.955 208 E CB -0.121 29.598 29.700 0.032 0.000 1.027 208 E HN 0.598 nan 8.360 nan 0.000 0.491 209 Q N 3.095 122.931 119.800 0.060 0.000 1.482 209 Q HA 0.050 4.390 4.340 0.001 0.000 0.144 209 Q C -1.093 174.940 176.000 0.056 0.000 0.441 209 Q CA -0.546 55.290 55.803 0.054 0.000 0.771 209 Q CB -0.012 28.763 28.738 0.061 0.000 0.782 209 Q HN 0.463 nan 8.270 nan 0.000 0.155 210 L N 3.391 124.660 121.223 0.075 0.000 2.397 210 L HA 0.403 4.744 4.340 0.001 0.000 0.263 210 L C -1.076 175.831 176.870 0.062 0.000 1.136 210 L CA 0.428 55.305 54.840 0.061 0.000 1.019 210 L CB 0.273 42.372 42.059 0.066 0.000 1.352 210 L HN 0.155 nan 8.230 nan 0.000 0.420 211 K N 5.557 125.983 120.400 0.044 0.000 2.111 211 K HA 0.269 4.590 4.320 0.001 0.000 0.249 211 K C -0.390 176.210 176.600 0.000 0.000 1.157 211 K CA 0.016 56.324 56.287 0.034 0.000 1.048 211 K CB 0.005 32.525 32.500 0.033 0.000 1.498 211 K HN 0.558 nan 8.250 nan 0.000 0.344 212 I N 4.323 124.877 120.570 -0.028 0.000 2.396 212 I HA 0.141 4.311 4.170 0.001 0.000 0.292 212 I C -1.636 174.431 176.117 -0.083 0.000 0.999 212 I CA -2.446 58.817 61.300 -0.061 0.000 1.310 212 I CB 1.068 39.014 38.000 -0.090 0.000 1.404 212 I HN 0.291 nan 8.210 nan 0.000 0.496 213 P HA -0.098 nan 4.420 nan 0.000 0.262 213 P C -0.844 176.392 177.300 -0.106 0.000 1.151 213 P CA 0.303 63.360 63.100 -0.071 0.000 0.757 213 P CB 0.215 31.879 31.700 -0.059 0.000 0.754 214 V N 5.766 125.625 119.914 -0.091 0.000 2.376 214 V HA 0.310 4.430 4.120 0.001 0.000 0.287 214 V C 0.516 176.553 176.094 -0.096 0.000 1.015 214 V CA -0.478 61.755 62.300 -0.112 0.000 0.834 214 V CB 1.378 33.154 31.823 -0.078 0.000 1.001 214 V HN 0.357 nan 8.190 nan 0.000 0.428 215 I N 7.687 128.182 120.570 -0.125 0.000 2.307 215 I HA 0.377 4.547 4.170 0.001 0.000 0.289 215 I C -2.511 173.518 176.117 -0.148 0.000 1.021 215 I CA -1.760 59.465 61.300 -0.126 0.000 1.224 215 I CB 1.866 39.783 38.000 -0.139 0.000 1.376 215 I HN 0.411 nan 8.210 nan 0.000 0.470 216 P HA 0.389 nan 4.420 nan 0.000 0.297 216 P C -0.790 176.427 177.300 -0.139 0.000 1.342 216 P CA -0.298 62.728 63.100 -0.123 0.000 0.801 216 P CB 0.810 32.457 31.700 -0.088 0.000 0.920 217 L N 1.996 123.120 121.223 -0.166 0.000 2.352 217 L HA 0.469 4.809 4.340 0.001 0.000 0.269 217 L C 0.606 177.388 176.870 -0.148 0.000 1.034 217 L CA -0.768 53.981 54.840 -0.150 0.000 0.806 217 L CB 0.920 42.851 42.059 -0.214 0.000 1.244 217 L HN 0.201 nan 8.230 nan 0.000 0.447 218 T N 0.344 114.761 114.554 -0.229 0.000 2.817 218 T HA -0.037 4.313 4.350 0.001 0.000 0.295 218 T C 1.197 175.776 174.700 -0.201 0.000 0.958 218 T CA 0.057 61.894 62.100 -0.439 0.000 1.157 218 T CB 1.257 69.378 68.868 -1.245 0.000 0.898 218 T HN 0.755 nan 8.240 nan 0.000 0.536 219 S N 2.894 118.507 115.700 -0.144 0.000 2.377 219 S HA -0.201 4.270 4.470 0.001 0.000 0.224 219 S C 1.680 176.313 174.600 0.054 0.000 1.042 219 S CA 1.677 59.868 58.200 -0.015 0.000 1.086 219 S CB -0.361 62.817 63.200 -0.036 0.000 0.995 219 S HN 0.747 nan 8.310 nan 0.000 0.428 220 D N -0.499 119.903 120.400 0.004 0.000 2.354 220 D HA -0.075 4.565 4.640 0.001 0.000 0.216 220 D C 1.286 177.763 176.300 0.295 0.000 0.970 220 D CA 0.640 54.705 54.000 0.108 0.000 0.905 220 D CB -0.130 40.727 40.800 0.095 0.000 0.903 220 D HN 0.573 nan 8.370 nan 0.000 0.508 221 W N -0.450 120.865 121.300 0.025 0.000 2.633 221 W HA 0.125 4.786 4.660 0.001 0.000 0.295 221 W C 2.029 178.624 176.519 0.126 0.000 1.133 221 W CA -0.389 56.978 57.345 0.036 0.000 1.490 221 W CB -1.507 27.977 29.460 0.040 0.000 1.127 221 W HN -0.109 nan 8.180 nan 0.000 0.538 222 F N 1.382 121.495 119.950 0.270 0.000 2.456 222 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 222 F C 1.934 177.865 175.800 0.218 0.000 1.104 222 F CA 1.327 59.451 58.000 0.206 0.000 1.435 222 F CB -0.145 38.962 39.000 0.179 0.000 1.078 222 F HN -0.097 nan 8.300 nan 0.000 0.546 223 E N -0.344 119.999 120.200 0.237 0.000 2.086 223 E HA -0.012 4.339 4.350 0.001 0.000 0.190 223 E C 0.760 177.361 176.600 0.001 0.000 0.975 223 E CA 0.210 56.682 56.400 0.120 0.000 0.813 223 E CB 0.151 29.938 29.700 0.145 0.000 0.768 223 E HN 0.161 nan 8.360 nan 0.000 0.457 224 R N 0.165 120.675 120.500 0.015 0.000 2.531 224 R HA 0.283 4.623 4.340 0.001 0.000 0.273 224 R C -0.054 176.201 176.300 -0.075 0.000 1.070 224 R CA 0.115 56.183 56.100 -0.053 0.000 1.112 224 R CB 0.862 31.138 30.300 -0.041 0.000 1.049 224 R HN 0.026 nan 8.270 nan 0.000 0.508 225 A N 1.600 124.345 122.820 -0.124 0.000 2.734 225 A HA 0.169 4.490 4.320 0.001 0.000 0.279 225 A C -0.147 177.376 177.584 -0.101 0.000 1.386 225 A CA -0.283 51.693 52.037 -0.103 0.000 0.987 225 A CB -0.492 18.451 19.000 -0.095 0.000 1.041 225 A HN 0.682 nan 8.150 nan 0.000 0.569 226 S N -0.617 115.028 115.700 -0.092 0.000 2.745 226 S HA 0.581 5.051 4.470 0.001 0.000 0.292 226 S C -1.959 172.589 174.600 -0.086 0.000 1.133 226 S CA -1.365 56.786 58.200 -0.081 0.000 0.998 226 S CB 1.088 64.245 63.200 -0.073 0.000 1.087 226 S HN 0.147 nan 8.310 nan 0.000 0.551 227 P HA 0.042 nan 4.420 nan 0.000 0.239 227 P C 0.631 177.839 177.300 -0.153 0.000 1.184 227 P CA 0.538 63.585 63.100 -0.088 0.000 0.760 227 P CB 0.015 31.686 31.700 -0.048 0.000 0.884 228 R N -0.713 119.661 120.500 -0.210 0.000 2.313 228 R HA 0.153 4.493 4.340 0.001 0.000 0.199 228 R C 2.056 178.160 176.300 -0.327 0.000 0.958 228 R CA -0.055 55.820 56.100 -0.376 0.000 1.047 228 R CB -0.774 29.238 30.300 -0.479 0.000 0.955 228 R HN 0.123 nan 8.270 nan 0.000 0.481 229 I N 0.329 120.806 120.570 -0.155 0.000 2.567 229 I HA -0.209 3.962 4.170 0.001 0.000 0.257 229 I C 1.576 177.663 176.117 -0.051 0.000 1.184 229 I CA 0.921 62.191 61.300 -0.050 0.000 1.451 229 I CB 0.118 38.096 38.000 -0.036 0.000 1.089 229 I HN 0.134 nan 8.210 nan 0.000 0.441 230 I N -0.119 120.380 120.570 -0.118 0.000 2.614 230 I HA -0.202 3.969 4.170 0.001 0.000 0.258 230 I C 1.738 177.763 176.117 -0.152 0.000 1.189 230 I CA 1.337 62.588 61.300 -0.082 0.000 1.462 230 I CB -0.229 37.729 38.000 -0.070 0.000 1.092 230 I HN 0.146 nan 8.210 nan 0.000 0.442 231 L N 0.049 121.057 121.223 -0.358 0.000 2.209 231 L HA 0.121 4.461 4.340 0.001 0.000 0.207 231 L C 2.572 179.336 176.870 -0.176 0.000 1.094 231 L CA 1.640 56.129 54.840 -0.585 0.000 0.790 231 L CB -1.947 39.141 42.059 -1.619 0.000 0.932 231 L HN 0.264 nan 8.230 nan 0.000 0.447 232 A N -0.399 122.451 122.820 0.050 0.000 1.930 232 A HA -0.046 4.274 4.320 0.001 0.000 0.217 232 A C 2.511 180.204 177.584 0.181 0.000 1.175 232 A CA 1.485 53.725 52.037 0.338 0.000 0.627 232 A CB -0.584 18.720 19.000 0.506 0.000 0.815 232 A HN 0.340 nan 8.150 nan 0.000 0.443 233 A N -0.280 122.614 122.820 0.122 0.000 1.858 233 A HA -0.231 4.090 4.320 0.001 0.000 0.216 233 A C 2.134 179.702 177.584 -0.028 0.000 1.190 233 A CA 1.667 53.746 52.037 0.071 0.000 0.617 233 A CB -0.690 18.362 19.000 0.087 0.000 0.827 233 A HN 0.634 nan 8.150 nan 0.000 0.443 234 Q N -1.004 118.779 119.800 -0.028 0.000 2.124 234 Q HA -0.250 4.090 4.340 0.001 0.000 0.202 234 Q C 2.318 178.313 176.000 -0.009 0.000 0.977 234 Q CA 1.591 57.368 55.803 -0.044 0.000 0.850 234 Q CB -0.221 28.504 28.738 -0.021 0.000 0.901 234 Q HN 0.850 nan 8.270 nan 0.000 0.429 235 Q N 0.582 120.419 119.800 0.062 0.000 2.079 235 Q HA -0.179 4.161 4.340 0.001 0.000 0.200 235 Q C 2.116 178.112 176.000 -0.008 0.000 0.974 235 Q CA 0.869 56.726 55.803 0.089 0.000 0.840 235 Q CB 0.029 28.899 28.738 0.219 0.000 0.898 235 Q HN 0.297 nan 8.270 nan 0.000 0.430 236 L N 0.240 121.429 121.223 -0.058 0.000 2.005 236 L HA -0.176 4.164 4.340 0.001 0.000 0.207 236 L C 2.343 179.131 176.870 -0.137 0.000 1.072 236 L CA 1.735 56.497 54.840 -0.130 0.000 0.744 236 L CB -0.928 41.028 42.059 -0.172 0.000 0.895 236 L HN 0.348 nan 8.230 nan 0.000 0.433 237 c N 0.055 118.523 118.600 -0.221 0.000 2.398 237 c HA -0.218 4.353 4.570 0.001 0.000 0.276 237 c C 2.725 176.744 174.090 -0.118 0.000 1.222 237 c CA 1.378 57.457 56.329 -0.418 0.000 1.746 237 c CB -1.477 40.393 42.510 -1.065 0.000 2.039 237 c HN 0.718 nan 8.230 nan 0.000 0.470 238 N N 0.946 119.628 118.700 -0.029 0.000 2.006 238 N HA -0.171 4.569 4.740 0.001 0.000 0.196 238 N C 1.914 177.452 175.510 0.048 0.000 1.057 238 N CA 2.139 55.237 53.050 0.080 0.000 0.853 238 N CB -0.338 38.187 38.487 0.062 0.000 1.051 238 N HN 0.455 nan 8.380 nan 0.000 0.423 239 A N 1.235 124.056 122.820 0.001 0.000 1.948 239 A HA -0.152 4.169 4.320 0.001 0.000 0.220 239 A C 2.154 179.728 177.584 -0.017 0.000 1.177 239 A CA 1.083 53.110 52.037 -0.017 0.000 0.636 239 A CB -0.797 18.172 19.000 -0.050 0.000 0.815 239 A HN 0.415 nan 8.150 nan 0.000 0.449 240 L N -0.380 120.829 121.223 -0.023 0.000 2.456 240 L HA -0.013 4.327 4.340 0.001 0.000 0.224 240 L C 2.287 179.175 176.870 0.031 0.000 1.148 240 L CA 1.855 56.686 54.840 -0.014 0.000 0.825 240 L CB -0.382 41.657 42.059 -0.033 0.000 0.937 240 L HN 0.292 nan 8.230 nan 0.000 0.450 241 S N -1.194 114.546 115.700 0.068 0.000 2.404 241 S HA 0.023 4.494 4.470 0.001 0.000 0.223 241 S C 1.002 175.626 174.600 0.039 0.000 1.040 241 S CA 0.156 58.405 58.200 0.082 0.000 0.957 241 S CB -0.024 63.257 63.200 0.136 0.000 0.826 241 S HN 0.447 nan 8.310 nan 0.000 0.491 242 Q N 2.209 122.026 119.800 0.029 0.000 2.800 242 Q HA 0.210 4.550 4.340 0.001 0.000 0.261 242 Q C -0.417 175.584 176.000 0.001 0.000 1.093 242 Q CA 0.149 55.960 55.803 0.012 0.000 0.943 242 Q CB -0.932 27.812 28.738 0.009 0.000 1.591 242 Q HN 0.254 nan 8.270 nan 0.000 0.429 243 V N -0.294 119.621 119.914 0.002 0.000 3.019 243 V HA 0.380 4.500 4.120 0.001 0.000 0.317 243 V C -0.178 175.913 176.094 -0.005 0.000 1.094 243 V CA -0.888 61.408 62.300 -0.007 0.000 1.000 243 V CB 1.789 33.606 31.823 -0.010 0.000 1.060 243 V HN 0.498 nan 8.190 nan 0.000 0.443 244 D N 0.000 120.395 120.400 -0.009 0.000 6.856 244 D HA 0.000 4.640 4.640 0.001 0.000 0.175 244 D CA 0.000 53.995 54.000 -0.007 0.000 0.868 244 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 244 D HN 0.000 nan 8.370 nan 0.000 0.683